Input 22-td_move_ions_periodic.02-td.inp

Commits > Commit bae4500c7a0d1ba65b012093daf21b2d064fac81 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 10] -2.470491666118396e+01 -2.470491666118410e+01 2.470000000000000e-13 1.421085471520200e-13 PASS
Energy [step 20] -2.470792539565118e+01 -2.470792539565124e+01 2.470000000000000e-13 6.039613253960852e-14 PASS
X Coordinate Atom 1 [step 10] -3.148773322594796e-01 -3.148773322595018e-01 2.440000000000000e-14 2.220446049250313e-14 PASS
X Coordinate Atom 1 [step 20] -3.206882892344677e-01 -3.206882892344866e-01 2.080000000000000e-14 1.887379141862766e-14 PASS
X Velocity Atom 1 [step 10] -1.577300381185482e-01 -1.577300381184719e-01 8.390000000000000e-14 -7.627232179174825e-14 PASS
X Velocity Atom 1 [step 20] -1.584986903742554e-01 -1.584986903741688e-01 9.530000000000000e-14 -8.662515149637784e-14 PASS
X Force Atom 1 [step 10] -5.427048672544622e+00 -5.427048672230912e+00 3.450000000000000e-10 -3.137099469086024e-10 PASS
X Force Atom 1 [step 20] -4.668037079610524e+00 -4.668037079772286e+00 1.780000000000000e-10 1.617612710447247e-10 PASS
Compare to other inputs